Showing Compound Butyl butyryllactate (FDB016132)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:15 UTC

Update date

2015-07-20 23:25:51 UTC

Primary ID

FDB016132

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl butyryllactate

Description

Butyl butyryllactate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Butyl butyryllactate.

CAS Number

7492-70-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Butoxy-1-methyl-2-oxoethyl butanoate	HMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ci	HMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9CI	db_source
2-Butoxy-1-methyl-2-oxoethyl butyrate	HMDB
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester	HMDB
Butyl butyrolactate	HMDB
Butyl butyryl lactate	HMDB
Butyl butyryllactic acid	Generator
Butyl O-butyryllactate	HMDB
Butyl o-butyryllactate	biospider

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.26 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	55.86 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H20O4

IUPAC name

1-butoxy-1-oxopropan-2-yl butanoate

InChI Identifier

InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3

InChI Key

NORZZKKLCYMBBF-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(=O)C(C)OC(=O)CCC

Average Molecular Weight

216.2741

Monoisotopic Molecular Weight

216.136159128

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp2 90°	DFC
Charge	Not Available
Density	d204 0.97	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 61.09%; H 9.32%; O 29.59%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Butyl butyryllactate, non-derivatized, GC-MS Spectrum	splash10-00dl-9100000000-ccd0755d36efe65fbd6d	Spectrum
GC-MS	Butyl butyryllactate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-2c1d76adf09dcd7c622a	Spectrum
GC-MS	Butyl butyryllactate, non-derivatized, GC-MS Spectrum	splash10-00dl-9100000000-ccd0755d36efe65fbd6d	Spectrum
GC-MS	Butyl butyryllactate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-2c1d76adf09dcd7c622a	Spectrum
Predicted GC-MS	Butyl butyryllactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-066r-8900000000-26e0027dcd73963b2886	Spectrum
Predicted GC-MS	Butyl butyryllactate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01dj-9740000000-f9ba389b3c33e05b96f3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9200000000-a4e416cd09bca1f5fbf9	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-7912193c9392d31699c0	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-7940000000-0a0d35df507fb91c069b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avv-9700000000-1a3ed1a4b73bbf8ea613	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ri-9000000000-5c5a949dc434d29a187b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-9560000000-9beddfd3e398b9645662	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9100000000-2e9a58a49ae7a26c117e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-631f2eb3fae22dfb276b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ar0-9510000000-8fe0d3679101ca0e468e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9200000000-d6c71a1cdedab21fbe58	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-3cb2c54b2bf00ebf694a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

22539

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

24114

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37137

CRC / DFC (Dictionary of Food Compounds) ID

KOO07-W:KOO07-W

EAFUS ID

402

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1007441

SuperScent ID

24114

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
butter	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
buttermilk	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
creamy	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.